Dear Axel,
First of all, many thanks for the maintaining and developing the msi2lmp tool. I’ve noticed that it supports now also the OPLS-AA FF and since the functional form of OPLS is very similar to Amber FFs of different flavors, would it be possible to add support of Amber FF too? I’ve attached .frc definitions for Amber94 and GAFF made with AmberFFC tool and distributable under GPL3, but if needed I can provide other versions of Amber and/or GlycamFF listed in AmberFFC’s FAQ. Many thanks in advance.
Reagrds,
Vitaly
amber94.frc (35.1 KB)
gaff.frc (338 KB)
Dear Axel,
First of all, many thanks for the maintaining and developing the msi2lmp
i didn't really ask for that. it more-or-less fell into my lap, when i
tried to port it to the MinGW cross compiler for windows and then
noticed a few bugs, inconsistencies and code that could use a bit of a
cleanup.
that being said, i am always open for suggestions and contributions.
tool. I've noticed that it supports now also the OPLS-AA FF and since the
this is somewhat minimal and based on a contribution by jeff
greathouse, so not really my work.
functional form of OPLS is very similar to Amber FFs of different flavors,
would it be possible to add support of Amber FF too? I've attached .frc
definitions for Amber94 and GAFF made with AmberFFC tool and distributable
under GPL3, but if needed I can provide other versions of Amber and/or
GlycamFF listed in AmberFFC's FAQ. Many thanks in advance.
first and foremost i would need test cases that can be used to
validate what msi2lmp produces.
if msi2lmp would need changes, i would need to know what exactly would
be required. again,
best would be a few examples that demonstrate what the result would
have to be like.
please see http://git.lammps.org/git/?p=lammps-icms.git;a=tree;f=tools/msi2lmp/test;hb=HEAD
where we keep a collection of tests for the existing functionality
(not complete, but good enough
to make sure all new modifications don't break existing functionality).
axel.